The isocyanopolyynes HC4NC and HC6NC: Microwave spectra and ab initio calculations

Details The isocyanopolyynes HC4NC and HC6NC: Microwave spectra and ab initio calculations The isocyanopolyynes HC4NC and HC6NC: Microwave spectra and ab initio calculations

Aug 1998

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1998jchph.109.3108b&link_type=abstract

Journal of Chemical Physics, Volume 109, Issue 8, pp. 3108-3115 (1998).

Physics

Chemical Physics

12

Rotational Analysis, Rotation, Vibration, And Vibration-Rotation Constants, Hyperfine Interactions And Isotope Effects, Jahn-Teller Effect, Fine And Hyperfine Structure, Coupled-Cluster Theory, Ab Initio Calculations, Radio-Frequency And Microwave Spectra, Interatomic Distances And Angles, Electric And Magnetic Moments, Polarizability, And Magnetic Susceptibility, Molecular And Chemical Processes And Interactions, Molecular Clouds, H2 Clouds, Dense Clouds, And Dark Clouds, Atomic, Molecular, And Chemical, A

Scientific paper

Rotational spectra of HC4NC and HC6NC, linear molecules of interest to interstellar cloud chemistry, were recorded by Fourier transform microwave spectroscopy, and the ground state rotational constants were determined to be 1401.18227(7) and 582.5203(1) MHz. Nitrogen quadrupole hyperfine structure could be observed for HC4NC. On the basis of coupled cluster calculations including connected triple substitutions accurate equilibrium structures (uncertainty in bond lengths ca. 0.0005 A˚) could be established for both species. The equilibrium dipole moments, predicted to be -3.25 and -3.49 D for HC4NC and HC6NC, respectively, exhibit large correlation effects of 30% and 33%.

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